============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.838 53.296 75.206 -99.200 -91.000 TYR 27 0.840 7.008 44.427 73.905 -99.200 -91.000 TYR 28 0.840 10.010 52.039 77.128 -99.200 -91.000 TYR 29 0.840 9.603 47.978 69.290 -99.200 -91.000 PHE 40 1.000 15.370 51.930 62.124 -99.200 -91.000 TYR 42 0.840 16.420 45.050 62.585 -99.200 -91.000 TYR 46 0.840 21.484 32.529 71.324 -99.200 -91.000 TRP 55 1.040 16.859 44.066 72.207 -99.200 -91.000 TRP6 55 1.020 18.395 42.264 72.050 -99.200 -91.000 PHE 62 1.000 17.163 48.406 76.155 -99.200 -91.000 PHE 63 1.000 20.993 48.622 83.681 -99.200 -91.000 TYR 66 0.840 19.364 37.153 73.954 -99.200 -91.000 HIS 74 0.900 20.277 51.483 69.145 -99.200 -91.000 TYR 75 0.840 27.188 54.796 73.599 -99.200 -91.000 TYR 76 0.840 30.882 50.716 71.660 -99.200 -91.000 TYR 81 0.840 24.529 59.903 61.870 -99.200 -91.000 TYR 83 0.840 35.702 59.558 62.480 -99.200 -91.000 TYR 84 0.840 32.739 57.426 58.679 -99.200 -91.000 HIS 88 0.900 36.424 62.210 58.038 -99.200 -91.000 TYR 93 0.840 24.627 52.747 54.996 -99.200 -91.000 HIS 105 0.900 22.528 37.711 71.696 -99.200 -91.000 TYR 106 0.840 25.106 35.409 61.317 -99.200 -91.000 TYR 110 0.840 29.914 34.214 62.406 -99.200 -91.000 PHE 114 1.000 28.346 38.645 58.357 -99.200 -91.000 TRP 115 1.040 28.256 46.636 54.594 -99.200 -91.000 TRP6 115 1.020 26.469 47.848 55.576 -99.200 -91.000 TYR 122 0.840 28.197 44.090 65.230 -99.200 -91.000 PHE 130 1.000 36.991 37.453 67.850 -99.200 -91.000 HIS 142 0.900 37.246 46.062 59.914 -99.200 -91.000 HIS 146 0.900 34.723 46.150 55.360 -99.200 -91.000 TYR 151 0.840 25.568 53.025 49.726 -99.200 -91.000 TYR 157 0.840 36.577 41.674 51.729 -99.200 -91.000 PHE 172 1.000 38.560 56.721 57.478 -99.200 -91.000 PHE 178 1.000 43.896 56.843 68.940 -99.200 -91.000 TYR 179 0.840 34.001 61.620 67.453 -99.200 -91.000 TRP 186 1.040 47.753 54.380 66.783 -99.200 -91.000 TRP6 186 1.020 47.077 55.296 64.712 -99.200 -91.000 TYR 193 0.840 42.219 37.480 69.246 -99.200 -91.000 TYR 211 0.840 48.784 40.583 67.689 -99.200 -91.000 HIS 216 0.900 59.286 46.621 52.282 -99.200 -91.000 TYR 217 0.840 53.857 45.539 46.805 -99.200 -91.000 TYR 221 0.840 48.584 34.520 51.218 -99.200 -91.000 HIS 231 0.900 39.943 39.851 56.613 -99.200 -91.000 TYR 242 0.840 52.175 53.582 64.376 -99.200 -91.000 HIS 250 0.900 58.191 49.502 58.918 -99.200 -91.000 TYR 251 0.840 61.086 46.396 57.027 -99.200 -91.000 PHE 267 1.000 45.238 56.545 54.125 -99.200 -91.000 TYR 268 0.840 35.205 61.238 54.024 -99.200 -91.000 TYR 274 0.840 41.799 62.523 44.242 -99.200 -91.000 PHE 281 1.000 48.577 46.938 49.133 -99.200 -91.000 TYR 296 0.840 46.521 68.911 55.032 -99.200 -91.000 PHE 310 1.000 50.884 54.954 50.848 -99.200 -91.000